Syntheses, Structures, Magnetic Properties, and Density Functional Theory Magneto-Structural Correlations of Bis(μ-phenoxo) and Bis(μ-phenoxo)-μ-acetate/Bis(μ-phenoxo)-bis(μ-acetate) Dinuclear FeIIINiII Compounds

Publikationstyp:
Zeitschriftenaufsatz
Metadaten:
Autoren
  • Susanta Hazra
  • Sagarika Bhattacharya
  • Mukesh Kumar Singh
  • Luca Carrella
  • Eva Rentschler
  • Thomas Weyhermueller
  • Gopalan Rajaraman
  • Sasankasekhar Mohanta
Autoren-URL
https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=fis-test-1&SrcAuth=WosAPI&KeyUT=WOS:000327225900009&DestLinkType=FullRecord&DestApp=WOS_CPL
DOI
10.1021/ic400345w
eISSN
1520-510X
Externe Identifier
  • Clarivate Analytics Document Solution ID: 255FX
  • PubMed Identifier: 24164408
ISSN
0020-1669
Ausgabe der Veröffentlichung
22
Zeitschrift
INORGANIC CHEMISTRY
Paginierung
12881 - 12892
Datum der Veröffentlichung
2013
Status
Published
Titel
Syntheses, Structures, Magnetic Properties, and Density Functional Theory Magneto-Structural Correlations of Bis(μ-phenoxo) and Bis(μ-phenoxo)-μ-acetate/Bis(μ-phenoxo)-bis(μ-acetate) Dinuclear Fe<SUP>III</SUP>Ni<SUP>II</SUP> Compounds
Sub types
  • Article
Ausgabe der Zeitschrift
52

Datenquelle: Web of Science (Lite)

Andere Metadatenquellen:
Autoren
  • Susanta Hazra
  • Sagarika Bhattacharya
  • Mukesh Kumar Singh
  • Luca Carrella
  • Eva Rentschler
  • Thomas Weyhermueller
  • Gopalan Rajaraman
  • Sasankasekhar Mohanta
DOI
10.1021/ic400345w
eISSN
1520-510X
ISSN
0020-1669
Ausgabe der Veröffentlichung
22
Zeitschrift
Inorganic Chemistry
Sprache
en
Online publication date
2013
Paginierung
12881 - 12892
Datum der Veröffentlichung
2013
Status
Published
Herausgeber
American Chemical Society (ACS)
Herausgeber URL
http://dx.doi.org/10.1021/ic400345w
Datum der Datenerfassung
2023
Titel
Syntheses, Structures, Magnetic Properties, and Density Functional Theory Magneto-Structural Correlations of Bis(μ-phenoxo) and Bis(μ-phenoxo)-μ-acetate/Bis(μ-phenoxo)-bis(μ-acetate) Dinuclear Fe<sup>III</sup>Ni<sup>II</sup> Compounds
Ausgabe der Zeitschrift
52

Datenquelle: Crossref

Abstract
The bis(μ-phenoxo) Fe(III)Ni(II) compound [Fe(III)(N3)2LNi(II)(H2O)(CH3CN)](ClO4) (1) and the bis(μ-phenoxo)-μ-acetate/bis(μ-phenoxo)-bis(μ-acetate) Fe(III)Ni(II) compound {[Fe(III)(OAc)LNi(II)(H2O)(μ-OAc)](0.6)·[Fe(III)LNi(II)(μ-OAc)2](0.4)}(ClO4)·1.1H2O (2) have been synthesized from the Robson type tetraiminodiphenol macrocyclic ligand H2L, which is the [2 + 2] condensation product of 4-methyl-2,6-diformylphenol and 2,2'-dimethyl-1,3-diaminopropane. Single-crystal X-ray structures of both compounds have been determined. The cationic part of the dinuclear compound 2 is a cocrystal of the two species [Fe(III)(OAc)LNi(II)(H2O)(μ-OAc)](+) (2A) and [Fe(III)LNi(II)(μ-OAc)2](+) (2B) with weights of 60% of the former and 40% of the latter. While 2A is a triply bridged bis(μ-phenoxo)-μ-acetate system, 2B is a quadruply bridged bis(μ-phenoxo)-bis(μ-acetate) system. Variable-temperature (2-300 K) magnetic studies reveal antiferromagnetic interaction in 1 and ferromagnetic interaction in 2 with J values of -3.14 and 7.36 cm(-1), respectively (H = -2JS1·S2). Broken-symmetry density functional calculations of exchange interaction have been performed on complexes 1 and 2 and also on previously published related compounds, providing good numerical estimates of J values in comparison to experiments. The electronic origin of the difference in magnetic behavior of 1 and 2 has been well understood from MO analyses and computed overlap integrals of BS empty orbitals. The role of acetate and thus its complementarity/countercomplementarity effect on the magnetic properties of diphenoxo-bridged Fe(III)Ni(II) compounds have been determined on computing J values of model compounds by replacing bridging acetate and nonbridging acetate ligand(s) by water ligands in the model compounds derived from 2A,B. The DFT calculations have also been extended to develop several magneto-structural correlations in these types of complexes, and the correlations focus on the role of Fe-O-Ni bridge angle, average Fe/Ni-O bridge distance, Fe-O-Ni-O dihedral angle, and out-of-plane shift of the phenoxo group.
Addresses
  • Department of Chemistry, University of Calcutta , 92 A. P. C. Road, Kolkata 700 009, India.
Autoren
  • Susanta Hazra
  • Sagarika Bhattacharya
  • Mukesh Kumar Singh
  • Luca Carrella
  • Eva Rentschler
  • Thomas Weyhermueller
  • Gopalan Rajaraman
  • Sasankasekhar Mohanta
DOI
10.1021/ic400345w
eISSN
1520-510X
Externe Identifier
  • PubMed Identifier: 24164408
Open access
false
ISSN
0020-1669
Ausgabe der Veröffentlichung
22
Zeitschrift
Inorganic chemistry
Sprache
eng
Medium
Print-Electronic
Online publication date
2013
Paginierung
12881 - 12892
Datum der Veröffentlichung
2013
Status
Published
Datum der Datenerfassung
2013
Titel
Syntheses, structures, magnetic properties, and density functional theory magneto-structural correlations of bis(μ-phenoxo) and bis(μ-phenoxo)-μ-acetate/bis(μ-phenoxo)-bis(μ-acetate) dinuclear Fe(III)Ni(II) compounds.
Sub types
  • Journal Article
Ausgabe der Zeitschrift
52

Datenquelle: Europe PubMed Central

Abstract
The bis(μ-phenoxo) Fe(III)Ni(II) compound [Fe(III)(N3)2LNi(II)(H2O)(CH3CN)](ClO4) (1) and the bis(μ-phenoxo)-μ-acetate/bis(μ-phenoxo)-bis(μ-acetate) Fe(III)Ni(II) compound {[Fe(III)(OAc)LNi(II)(H2O)(μ-OAc)](0.6)·[Fe(III)LNi(II)(μ-OAc)2](0.4)}(ClO4)·1.1H2O (2) have been synthesized from the Robson type tetraiminodiphenol macrocyclic ligand H2L, which is the [2 + 2] condensation product of 4-methyl-2,6-diformylphenol and 2,2'-dimethyl-1,3-diaminopropane. Single-crystal X-ray structures of both compounds have been determined. The cationic part of the dinuclear compound 2 is a cocrystal of the two species [Fe(III)(OAc)LNi(II)(H2O)(μ-OAc)](+) (2A) and [Fe(III)LNi(II)(μ-OAc)2](+) (2B) with weights of 60% of the former and 40% of the latter. While 2A is a triply bridged bis(μ-phenoxo)-μ-acetate system, 2B is a quadruply bridged bis(μ-phenoxo)-bis(μ-acetate) system. Variable-temperature (2-300 K) magnetic studies reveal antiferromagnetic interaction in 1 and ferromagnetic interaction in 2 with J values of -3.14 and 7.36 cm(-1), respectively (H = -2JS1·S2). Broken-symmetry density functional calculations of exchange interaction have been performed on complexes 1 and 2 and also on previously published related compounds, providing good numerical estimates of J values in comparison to experiments. The electronic origin of the difference in magnetic behavior of 1 and 2 has been well understood from MO analyses and computed overlap integrals of BS empty orbitals. The role of acetate and thus its complementarity/countercomplementarity effect on the magnetic properties of diphenoxo-bridged Fe(III)Ni(II) compounds have been determined on computing J values of model compounds by replacing bridging acetate and nonbridging acetate ligand(s) by water ligands in the model compounds derived from 2A,B. The DFT calculations have also been extended to develop several magneto-structural correlations in these types of complexes, and the correlations focus on the role of Fe-O-Ni bridge angle, average Fe/Ni-O bridge distance, Fe-O-Ni-O dihedral angle, and out-of-plane shift of the phenoxo group.
Autoren
  • Susanta Hazra
  • Sagarika Bhattacharya
  • Mukesh Kumar Singh
  • Luca Carrella
  • Eva Rentschler
  • Thomas Weyhermueller
  • Gopalan Rajaraman
  • Sasankasekhar Mohanta
Autoren-URL
https://www.ncbi.nlm.nih.gov/pubmed/24164408
DOI
10.1021/ic400345w
eISSN
1520-510X
Ausgabe der Veröffentlichung
22
Zeitschrift
Inorg Chem
Sprache
eng
Country
United States
Paginierung
12881 - 12892
Datum der Veröffentlichung
2013
Status
Published
Datum, an dem der Datensatz öffentlich gemacht wurde
2014
Titel
Syntheses, structures, magnetic properties, and density functional theory magneto-structural correlations of bis(μ-phenoxo) and bis(μ-phenoxo)-μ-acetate/bis(μ-phenoxo)-bis(μ-acetate) dinuclear Fe(III)Ni(II) compounds.
Sub types
  • Journal Article
Ausgabe der Zeitschrift
52

Datenquelle: PubMed

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